SCHEMBL5133263

SCHEMBL5133263

CC1=C(c2ccc(C(F)(F)F)cc2)c2ccc(CCCN3CCCCC3)cc2S1(=O)=O

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.45
HRH3 Q9Y5N1 4/20 0.43
CHKA P35790 1/20 0.41
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
KCNH2 Q12809 1/20 0.39
HRH1 P35367 1/20 0.39
CHRNB2 P17787 1/20 0.38
CHRNB4 P30926 1/20 0.38
CHRNA3 P32297 1/20 0.38
CHRNA4 P43681 1/20 0.38
DRD2 P14416 1/20 0.37
SLC6A4 P31645 1/20 0.37
SLC6A3 Q01959 1/20 0.37
CACNA1H O95180 1/20 0.37
CACNA1B Q00975 1/20 0.37
FPR2 P25090 2/20 0.36
CETP P11597 1/20 0.36

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL5133388 0.97 HRH3 (0.45) SIGMAR1HRH3CHKAKDM4EALDH1A1
SCHEMBL5132703 0.89 ARG1 (0.41) SIGMAR1HRH3KCNH2HRH1FPR2
SCHEMBL5132380 0.86 FPR2 (0.39) SIGMAR1HRH3KCNH2HRH1FPR2
SCHEMBL5131094 0.81 MAOB (0.39)
SCHEMBL5132869 0.81 MAOB (0.39)
SCHEMBL6870819 0.77 HDAC1 (0.33) KCNH2DRD2
SCHEMBL5133406 0.77 PSEN1 (0.37) KCNH2
SCHEMBL5130102 0.77 KIF11 (0.33)
SCHEMBL5133980 0.77 PSEN1 (0.36) HRH3
SCHEMBL5131353 0.77 KIF11 (0.32)

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7449483-B2 Heteroaromate OSC inhibitors HOFFMAN-LA ROCHE INC. (US) 2008-11-11 US disclosed
US-20070099985-A1 Heteroaromate OSC inhibitors AEBI JOHANNES 2007-05-03 US disclosed
US-7173043-B2 Enzyme inhibitors for cyclases as anticholesterol agents or cardiovascular disorders HOFFMANN-LA ROCHE INC. (US) 2007-02-06 US disclosed
US-20050267200-A1 Enzyme inhibitors for cyclases as anticholesterol agents or cardiovascular disorders AEBI JOHANNES 2005-12-01 US disclosed
US-6951879-B2 Substituted benzo(b)thiophenes or benzoisothiazoles which inhibit 2,3-oxidosqualene-lanosterol cyclase which is required for the biosynthesis of cholesterol, ergosterol and other sterols HOFFMANN-LA ROCHE INC. (US) 2005-10-04 US disclosed
EP-1334094-B1 CHOLESTEROL LOWERING BENZO[B]THIOPHENES AND BENZO[D]ISOTHIAZOLES HOFFMANN LA ROCHE (CH) 2004-12-29 EP disclosed
EP-1334094-A1 CHOLESTEROL LOWERING BENZO[B]THIOPHENES AND BENZO[D]ISOTHIAZOLES F. HOFFMANN-LA ROCHE AG (CH) 2003-08-13 EP disclosed
US-20020086891-A1 Heteroaromate OSC inhibitors HOFFMAN-LA ROCHE INC. 2002-07-04 US disclosed
WO-2002036584-A1 CHOLESTEROL LOWERING BENZO`B! THIOPHENES AND BENZO`D! ISOTHIAZOLES F. HOFFMANN-LA ROCHE AG (CH) 2002-05-10 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050267200-A1 Enzyme inhibitors for cyclases as anticholesterol agents or cardiovascular disorders LSS, CYP51A1, CYP46A1 SIGMAR1 4237/4885HRH3 4377/4885CHKA 935/4885
US-20070099985-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 SIGMAR1 3536/4885HRH3 3504/4885CHKA 3176/4885
US-20020086891-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 SIGMAR1 3536/4885HRH3 3504/4885CHKA 3176/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.